(3R,4R)-4-methyl-3-(propan-2-yl)-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 522563
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(nc(c(n1C)C)C)CN1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: Cc1c(C)nc(n1C)CN1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C15H27N3O/c1-10(2)15(19)9-18(7-11(15)3)8-14-16-12(4)13(5)17(14)6/h10-11,19H,7-9H2,1-6H3/t11-,15-/m1/s1
• InChIKey: JGQUKGCLUGHKGW-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-[(trimethylimidazol-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.970915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2433631
• LogD (pH = 7.4): 0.47194853
• Log P: 1.3294419
• 摩尔折射率: 78.4295 cm^3
• 极化性: 30.419785 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.93
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3